(2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one

C19H21NO4 — CID 139588610

IUPAC(2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one
SMILESC/C=C(\C)[C@H]1Oc2[nH]cc(-c3ccccc3)c(=O)c2C1(CO)CO
InChIInChI=1S/C19H21NO4/c1-3-12(2)17-19(10-21,11-22)15-16(23)14(9-20-18(15)24-17)13-7-5-4-6-8-13/h3-9,17,21-22H,10-11H2,1-2H3,(H,20,23)/b12-3+/t17-/m1/s1
InChIKeyFKZNPCVXRTWCQK-SHDNAJFMSA-N
MW327.38 g/mol
LogP1.99
Rot. Bonds4

About (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one

(2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one (PubChem CID 139588610) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name(2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one
PubChem CID139588610
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one
SMILESC/C=C(\C)[C@H]1Oc2[nH]cc(-c3ccccc3)c(=O)c2C1(CO)CO
InChIInChI=1S/C19H21NO4/c1-3-12(2)17-19(10-21,11-22)15-16(23)14(9-20-18(15)24-17)13-7-5-4-6-8-13/h3-9,17,21-22H,10-11H2,1-2H3,(H,20,23)/b12-3+/t17-/m1/s1
InChIKeyFKZNPCVXRTWCQK-SHDNAJFMSA-N
XLogP1.99
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde
CID 163104727
(2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one
CID 163000507
3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one
CID 54682865
(5aS,9R,9aR)-9-iodo-3-phenyl-1,5,5a,6,7,8,9,9a-octahydrochromeno[2,3-b]pyridin-4-one
CID 177480807
(2R,3S,6R)-6-(hydroxymethyl)-3,4-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
CID 146683002
5-ethyl-5-(2-phenylphenyl)-1,3-diazinane-2,4,6-trione
CID 3026932
2-oxo-5-phenyl-1H-pyridine-4-carboxylic acid
CID 46314981
(2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
CID 146683006
7-methyl-3-phenyl-1H-quinolin-4-one
CID 59110346
2,2-dimethyl-8-phenyl-6H-pyrano[3,2-c]pyridin-5-one
CID 162658070
3-methyl-5-phenyl-1H-pyrimidine-2,4-dione
CID 4204619
2-methyl-4-phenyl-1H-pyrrol-3-amine
CID 67920960

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one?
The IUPAC name of (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one (CID 139588610) is (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one.
What is the SMILES notation for (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one?
The canonical SMILES for (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one is C/C=C(\C)[C@H]1Oc2[nH]cc(-c3ccccc3)c(=O)c2C1(CO)CO.
What is the InChIKey of (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one?
The InChIKey is FKZNPCVXRTWCQK-SHDNAJFMSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-12(2)17-19(10-21,11-22)15-16(23)14(9-20-18(15)24-17)13-7-5-4-6-8-13/h3-9,17,21-22H,10-11H2,1-2H3,(H,20,23)/b12-3+/t17-/m1/s1.
What are the key properties of (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one?
(2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one has a molecular weight of 327.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one is sourced from PubChem (CID 139588610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).